Abstract
The excited states of π-electrons in hexaene, retinal, retinal Schiff-base or protonated retinal Schiff-base are considered by our LCAO-ASMO-SCF-CI methods, under the assumption that the polyene chain of the molecule has all-trans form. And as for each excited state, the total energy of the whole system consisting of π-electrons, atomic cores and σ-bonds is calculated as a function of the terminal bond length, by fixing the other bond lengths at their equilibrium values. On this basis, the relation between force constant of stretching vibration and π-electron bond-order in each excited state is semiempirically determined, according to such parametrization for the energy of σ-bonds that can give a good account of the force constants of stretching vibrations used for the normal-coordinate analysis of retinal.
| Original language | English |
|---|---|
| Pages (from-to) | 4861-4868 |
| Number of pages | 8 |
| Journal | Journal of the Physical Society of Japan |
| Volume | 54 |
| Issue number | 12 |
| Publication status | Published - 1985 Dec |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
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Semiempirical calculation of force constants of stretching vibrations in excited states of retinal and its related compounds. / Suzuki, Hideo; Ito, Etsuro; Sugimoto, Tohru.
In: Journal of the Physical Society of Japan, Vol. 54, No. 12, 12.1985, p. 4861-4868.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Semiempirical calculation of force constants of stretching vibrations in excited states of retinal and its related compounds
AU - Suzuki, Hideo
AU - Ito, Etsuro
AU - Sugimoto, Tohru
PY - 1985/12
Y1 - 1985/12
N2 - The excited states of π-electrons in hexaene, retinal, retinal Schiff-base or protonated retinal Schiff-base are considered by our LCAO-ASMO-SCF-CI methods, under the assumption that the polyene chain of the molecule has all-trans form. And as for each excited state, the total energy of the whole system consisting of π-electrons, atomic cores and σ-bonds is calculated as a function of the terminal bond length, by fixing the other bond lengths at their equilibrium values. On this basis, the relation between force constant of stretching vibration and π-electron bond-order in each excited state is semiempirically determined, according to such parametrization for the energy of σ-bonds that can give a good account of the force constants of stretching vibrations used for the normal-coordinate analysis of retinal.
AB - The excited states of π-electrons in hexaene, retinal, retinal Schiff-base or protonated retinal Schiff-base are considered by our LCAO-ASMO-SCF-CI methods, under the assumption that the polyene chain of the molecule has all-trans form. And as for each excited state, the total energy of the whole system consisting of π-electrons, atomic cores and σ-bonds is calculated as a function of the terminal bond length, by fixing the other bond lengths at their equilibrium values. On this basis, the relation between force constant of stretching vibration and π-electron bond-order in each excited state is semiempirically determined, according to such parametrization for the energy of σ-bonds that can give a good account of the force constants of stretching vibrations used for the normal-coordinate analysis of retinal.
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M3 - Article
AN - SCOPUS:0022243653
VL - 54
SP - 4861
EP - 4868
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 12
ER -